Table 1 Bond length/angle between some important atoms in each of the structures studied in this work.
Structure | L (Å) | D (°) | ||
|---|---|---|---|---|
B97D (water solvent) | ||||
Coronene | C1-C4 | 1.430 | C1-C4-C3 | 119.9 |
C2-C4 | 1.430 | C1-C4-C2 | 120.0 | |
C3-C4 | 1.430 | C2-C4-C3 | 120.0 | |
Al.Coronene | C1-Al | 1.799 | C1-Al-C3 | 112.68 |
C2-Al | 1.819 | C1-Al-C2 | 123.65 | |
C3-Al | 1.799 | C2-Al-C3 | 123.65 | |
Zn.Coronene | C1-Zn | 2.17 | C1-Zn-C3 | 79.42 |
C2-Zn | 1.99 | C1-Zn-C2 | 82.86 | |
C3-Zn | 1.98 | C2-Zn-C3 | 101.23 | |
B97D (gas phase) | ||||
Coronene | C1-C4 | 1.430 | C1-C4-C3 | 120.00 |
C2-C4 | 1.429 | C1-C4-C2 | 119.99 | |
C3-C4 | 1.430 | C2-C4-C3 | 119.99 | |
Al.Coronene | C1-Al | 1.798 | C1-Al-C3 | 112.71 |
C2-Al | 1.819 | C1-Al-C2 | 123.64 | |
C3-Al | 1.798 | C2-Al-C3 | 123.64 | |
Zn.Coronene | C1-Zn | 2.05 | C1-Zn-C3 | 86.40 |
C2-Zn | 1.95 | C1-Zn-C2 | 88.98 | |
C3-Zn | 1.93 | C2-Zn-C3 | 108.41 | |
WB97XD (water solvent) | ||||
Coronene | C1-C4 | 1.42 | C1-C4-C3 | 120 |
C2-C4 | 1.40 | C1-C4-C2 | 119.99 | |
C3-C4 | 1.42 | C2-C4-C3 | 119.99 | |
Al.Coronene | C1-Al | 1.78 | C1-Al-C3 | 112.66 |
C2-Al | 1.80 | C1-Al-C2 | 123.66 | |
C3-Al | 1.78 | C2-Al-C3 | 123.66 | |
Zn.Coronene | C1-Zn | 2.30 | C1-Zn-C3 | 86.79 |
C2-Zn | 2.29 | C1-Zn-C2 | 39.25 | |
C3-Zn | 1.99 | C2-Zn-C3 | 83.94 | |
